# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kang-K-H-Sa-I-Lee-J-C-et-al--Cu-Zr-Ag # implementation = 2009--Kang-K-H--Cu-Zr-Ag--LAMMPS--ipr1 # composition = AgZr2 # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 3.061730534e+02 0.92 2.928865249e+02 0.94 2.800473521e+02 0.96 2.676480359e+02 0.98 2.556805520e+02 1.00 2.441364289e+02 1.02 2.330068187e+02 1.04 2.222825625e+02 1.06 2.119542486e+02 1.08 2.020122670e+02 1.10 1.924468575e+02 1.12 1.832481540e+02 1.14 1.744062244e+02 1.16 1.659111062e+02 1.18 1.577528392e+02 1.20 1.499214941e+02 1.22 1.424071984e+02 1.24 1.352001596e+02 1.26 1.282906852e+02 1.28 1.216692014e+02 1.30 1.153262681e+02 1.32 1.092525932e+02 1.34 1.034390442e+02 1.36 9.787665883e+01 1.38 9.255665328e+01 1.40 8.747042976e+01 1.42 8.260958235e+01 1.44 7.796590183e+01 1.46 7.353137940e+01 1.48 6.929820945e+01 1.50 6.525879145e+01 1.52 6.140573106e+01 1.54 5.773184047e+01 1.56 5.423013823e+01 1.58 5.089384832e+01 1.60 4.771639892e+01 1.62 4.469142053e+01 1.64 4.181274382e+01 1.66 3.907439708e+01 1.68 3.647060336e+01 1.70 3.399577731e+01 1.72 3.164452184e+01 1.74 2.941162457e+01 1.76 2.729205408e+01 1.78 2.528095601e+01 1.80 2.337364913e+01 1.82 2.156562121e+01 1.84 1.985252489e+01 1.86 1.823017348e+01 1.88 1.669453672e+01 1.90 1.524173652e+01 1.92 1.386804271e+01 1.94 1.256986879e+01 1.96 1.134376769e+01 1.98 1.018642761e+01 2.00 9.094667803e+00 2.02 8.065434499e+00 2.04 7.095796843e+00 2.06 6.182942891e+00 2.08 5.324175684e+00 2.10 4.516909380e+00 2.12 3.758665467e+00 2.14 3.047069061e+00 2.16 2.379845264e+00 2.18 1.754815625e+00 2.20 1.169894674e+00 2.22 6.230865421e-01 2.24 1.124816750e-01 2.26 -3.637463762e-01 2.28 -8.073440705e-01 2.30 -1.219980903e+00 2.32 -1.603252354e+00 2.34 -1.958682740e+00 2.36 -2.287727981e+00 2.38 -2.591778293e+00 2.40 -2.872160780e+00 2.42 -3.130141957e+00 2.44 -3.366930184e+00 2.46 -3.583678017e+00 2.48 -3.781484490e+00 2.50 -3.961397313e+00 2.52 -4.124414988e+00 2.54 -4.271488869e+00 2.56 -4.403525128e+00 2.58 -4.521386664e+00 2.60 -4.625894945e+00 2.62 -4.717831766e+00 2.64 -4.797940965e+00 2.66 -4.866930055e+00 2.68 -4.925471804e+00 2.70 -4.974205756e+00 2.72 -5.013739688e+00 2.74 -5.044651015e+00 2.76 -5.067488139e+00 2.78 -5.082771743e+00 2.80 -5.090996036e+00 2.82 -5.092629949e+00 2.84 -5.088118278e+00 2.86 -5.077882786e+00 2.88 -5.062323259e+00 2.90 -5.041818516e+00 2.92 -5.016727378e+00 2.94 -4.987389600e+00 2.96 -4.954126759e+00 2.98 -4.917243110e+00 3.00 -4.877026400e+00 3.02 -4.833748650e+00 3.04 -4.787666908e+00 3.06 -4.739023959e+00 3.08 -4.688049014e+00 3.10 -4.634958365e+00 3.12 -4.579956013e+00 3.14 -4.523234263e+00 3.16 -4.464974301e+00 3.18 -4.405346740e+00 3.20 -4.344512141e+00 3.22 -4.282621515e+00 3.24 -4.219816797e+00 3.26 -4.156231305e+00 3.28 -4.091990172e+00 3.30 -4.027210760e+00 3.32 -3.962003058e+00 3.34 -3.896470059e+00 3.36 -3.830708117e+00 3.38 -3.764807294e+00 3.40 -3.698851687e+00 3.42 -3.632919738e+00 3.44 -3.567084530e+00 3.46 -3.501414074e+00 3.48 -3.435971577e+00 3.50 -3.370815698e+00 3.52 -3.306000793e+00 3.54 -3.241577148e+00 3.56 -3.177591203e+00 3.58 -3.114085756e+00 3.60 -3.051100172e+00 3.62 -2.988670569e+00 3.64 -2.926830000e+00 3.66 -2.865608624e+00 3.68 -2.805033875e+00 3.70 -2.745130613e+00 3.72 -2.685921274e+00 3.74 -2.627426011e+00 3.76 -2.569662826e+00 3.78 -2.512647699e+00 3.80 -2.456394707e+00 3.82 -2.400916138e+00 3.84 -2.346222600e+00 3.86 -2.292323127e+00 3.88 -2.239225270e+00 3.90 -2.186935195e+00 3.92 -2.135457768e+00 3.94 -2.084796642e+00 3.96 -2.034954329e+00 3.98 -1.985932282e+00 4.00 -1.937730959e+00 4.02 -1.890349897e+00 4.04 -1.843787770e+00 4.06 -1.798042449e+00 4.08 -1.753111063e+00 4.10 -1.708990048e+00 4.12 -1.665675202e+00 4.14 -1.623161730e+00 4.16 -1.581444287e+00 4.18 -1.540517029e+00 4.20 -1.500373645e+00 4.22 -1.461007398e+00 4.24 -1.422411164e+00 4.26 -1.382242358e+00 4.28 -1.290964796e+00 4.30 -9.706524329e-01 4.32 -5.935737700e-01 4.34 -5.629571112e-01 4.36 -5.502078492e-01 4.38 -5.377390100e-01 4.40 -5.255450467e-01 4.42 -5.136204613e-01 4.44 -5.019598102e-01 4.46 -4.905577077e-01 4.48 -4.794088307e-01 4.50 -4.685079217e-01 4.52 -4.578497919e-01 4.54 -4.474293241e-01 4.56 -4.372414748e-01 4.58 -4.272812761e-01 4.60 -4.175438379e-01 4.62 -4.080243487e-01 4.64 -3.987180771e-01 4.66 -3.896203726e-01 4.68 -3.807266664e-01 4.70 -3.720324720e-01 4.72 -3.635333849e-01 4.74 -3.552250837e-01 4.76 -3.471033290e-01 4.78 -3.391639641e-01 4.80 -3.314029144e-01 4.82 -3.238161867e-01 4.84 -3.163998692e-01 4.86 -3.091501304e-01 4.88 -3.020632185e-01 4.90 -2.951354610e-01 4.92 -2.879505174e-01 4.94 -2.752393186e-01 4.96 -2.410843401e-01 4.98 -1.497218692e-01 5.00 -2.794647869e-22 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00